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Density functional theory description of electronic properties of wurtzite zinc oxide

Authors
Journal
Journal of Physics and Chemistry of Solids
0022-3697
Publisher
Elsevier
Volume
74
Issue
5
Identifiers
DOI: 10.1016/j.jpcs.2013.01.013
Keywords
  • A. Electronic Materials
  • A. Semiconductors
  • C. Ab Initio Calculations
  • D. Electronic Structure
  • D. Crystal Structure
Disciplines
  • Design

Abstract

Abstract We report calculated, electronic properties of wurtzite zinc oxide (w-ZnO). We solved self-consistently the two inherently coupled equations of density functional theory (DFT), following the Bagayoko, Zhao, and Williams (BZW) method as enhanced by the work of Ekuma and Franklin (BZW-EF). We employed a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO). Most of the calculated, electronic properties of w-ZnO are in excellent agreement with experiment, including our zero temperature band gap of 3.39eV and the electron effective mass. The doubly self-consistent approach utilized in this work points to the ability of theory to predict accurately key properties of semiconductors and hence to inform and to guide the design and fabrication of semiconductor-based devices.

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